methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C36H42N2O4 — CID 53383540

IUPACmethyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
InChIInChI=1S/C36H42N2O4/c1-35(2)20-19-31-36(25-35,34(41)42-3)23-29(22-32(39)37-21-10-9-14-26-12-5-4-6-13-26)33(40)38(31)24-28-17-11-16-27-15-7-8-18-30(27)28/h4-8,11-13,15-19,29H,9-10,14,20-25H2,1-3H3,(H,37,39)/t29-,36-/m1/s1
InChIKeyNWFIKUBJGXFQIB-JQMWFGOGSA-N
MW566.74 g/mol
LogP6.58
Rot. Bonds10

About methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383540) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
PubChem CID53383540
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Namemethyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2
InChIInChI=1S/C36H42N2O4/c1-35(2)20-19-31-36(25-35,34(41)42-3)23-29(22-32(39)37-21-10-9-14-26-12-5-4-6-13-26)33(40)38(31)24-28-17-11-16-27-15-7-8-18-30(27)28/h4-8,11-13,15-19,29H,9-10,14,20-25H2,1-3H3,(H,37,39)/t29-,36-/m1/s1
InChIKeyNWFIKUBJGXFQIB-JQMWFGOGSA-N
XLogP6.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The IUPAC name of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383540) is methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate.
What is the SMILES notation for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The canonical SMILES for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)NCCCCc3ccccc3)C(=O)N(Cc3cccc4ccccc34)C1=CCC(C)(C)C2.
What is the InChIKey of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
The InChIKey is NWFIKUBJGXFQIB-JQMWFGOGSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-35(2)20-19-31-36(25-35,34(41)42-3)23-29(22-32(39)37-21-10-9-14-26-12-5-4-6-13-26)33(40)38(31)24-28-17-11-16-27-15-7-8-18-30(27)28/h4-8,11-13,15-19,29H,9-10,14,20-25H2,1-3H3,(H,37,39)/t29-,36-/m1/s1.
What are the key properties of methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate?
methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR)-6,6-dimethyl-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).